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DOE OSTI2020

Materials Data on Ta3W by Materials Project

Ta3W is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Ta and four equivalent W atoms to form a mixture of distorted edge, corner, and face-sharing TaTa4W4 tetrahedra. All Ta–Ta bond lengths are 2.84 Å. All Ta–W bond lengths are 2.84 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to eight equivalent Ta and six equivalent W atoms. All Ta–W bond lengths are 3.28 Å. W is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms.

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Materials Data on Ta3Pt by Materials Project

Ta3Pt is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Ta and four equivalent Pt atoms to form a mixture of distorted corner, edge, and face-sharing TaTa4Pt4 tetrahedra. All Ta–Ta bond lengths are 2.83 Å. All Ta–Pt bond lengths are 2.83 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to eight equivalent Ta and six equivalent Pt atoms. All Ta–Pt bond lengths are 3.27 Å. Pt is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms.

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Materials Data on Li2Ca2Ta3O10 by Materials Project

Li2Ca2Ta3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are four shorter (2.09 Å) and two longer (2.80 Å) Li–O bond lengths. Ca2+ is bonded to twelve O2- atoms to form distorted CaO12 cuboctahedra that share corners with eight equivalent CaO12 cuboctahedra, faces with five equivalent CaO12 cuboctahedra, and faces with eight TaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.54–3.01 Å. There are two inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five TaO6 octahedra and faces with four equivalent CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two equivalent Ca2+, and two equivalent Ta+4.67+ atoms. In the second O2- site, O2- is bonded to four equivalent Li1+ and one Ta+4.67+ atom to form a mixture of distorted corner and edge-sharing OLi4Ta trigonal bipyramids. In the third O2- site, O2- is bonded in a linear geometry to four equivalent Ca2+ and two equivalent Ta+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two Ta+4.67+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ta3Ge by Materials Project

Ta3Ge crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent Ge atoms. There are a spread of Ta–Ge bond distances ranging from 2.63–2.71 Å. In the second Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Ge atoms. There are one shorter (2.65 Å) and one longer (2.75 Å) Ta–Ge bond lengths. In the third Ta site, Ta is bonded in a 2-coordinate geometry to three equivalent Ge atoms. There are a spread of Ta–Ge bond distances ranging from 2.65–2.95 Å. Ge is bonded in a 9-coordinate geometry to nine Ta atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ta5Ga3 by Materials Project

Ta5Ga3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 8-coordinate geometry to two equivalent Ta and six equivalent Ga atoms. Both Ta–Ta bond lengths are 2.64 Å. All Ta–Ga bond lengths are 2.72 Å. In the second Ta site, Ta is bonded in a 5-coordinate geometry to five equivalent Ga atoms. There are a spread of Ta–Ga bond distances ranging from 2.67–2.88 Å. Ga is bonded in a 9-coordinate geometry to nine Ta atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ta4AlC3 by Materials Project

Ta4AlC3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ta–Al bond lengths are 2.89 Å. All Ta–C bond lengths are 2.17 Å. In the second Ta site, Ta is bonded to six C atoms to form a mixture of edge and corner-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.22 Å) and three longer (2.25 Å) Ta–C bond lengths. Al is bonded in a 12-coordinate geometry to six equivalent Ta atoms. There are two inequivalent C sites. In the first C site, C is bonded to six Ta atoms to form a mixture of edge and corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C site, C is bonded to six equivalent Ta atoms to form a mixture of edge and corner-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
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Materials Data on Ta3P by Materials Project

Ta3P crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent P atoms. There are one shorter (2.57 Å) and one longer (2.59 Å) Ta–P bond lengths. In the second Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent P atoms. There are a spread of Ta–P bond distances ranging from 2.58–2.61 Å. In the third Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent P atoms. There are one shorter (2.57 Å) and one longer (2.60 Å) Ta–P bond lengths. P is bonded in a 8-coordinate geometry to eight Ta atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ta4BTe8 by Materials Project

Ta4BTe8 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional and consists of two boron molecules and one TaTe2 framework. In the TaTe2 framework, there are two inequivalent Ta+3.25+ sites. In the first Ta+3.25+ site, Ta+3.25+ is bonded in a distorted rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Ta–Te bond distances ranging from 2.77–2.90 Å. In the second Ta+3.25+ site, Ta+3.25+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Ta–Te bond distances ranging from 2.79–2.98 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta+3.25+ atoms. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to one Ta+3.25+ and one Te2- atom. The Te–Te bond length is 2.81 Å. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta+3.25+ and one Te2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on TaPt3 by Materials Project

TaPt3 is beta Cu3Ti-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Pt atoms to form TaPt12 cuboctahedra that share corners with three TaPt12 cuboctahedra, corners with six PtTa4Pt cuboctahedra, edges with six equivalent PtTa4Pt8 cuboctahedra, edges with seven TaPt12 cuboctahedra, faces with two equivalent PtTa4Pt8 cuboctahedra, and faces with five TaPt12 cuboctahedra. There are a spread of Ta–Pt bond distances ranging from 2.77–2.87 Å. In the second Ta site, Ta is bonded to twelve Pt atoms to form TaPt12 cuboctahedra that share corners with three TaPt12 cuboctahedra, corners with six equivalent PtTa4Pt cuboctahedra, edges with seven TaPt12 cuboctahedra, edges with eight equivalent PtTa4Pt8 cuboctahedra, faces with five TaPt12 cuboctahedra, and faces with six equivalent PtTa4Pt8 cuboctahedra. There are a spread of Ta–Pt bond distances ranging from 2.76–2.86 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a distorted see-saw-like geometry to four Ta and two equivalent Pt atoms. Both Pt–Pt bond lengths are 2.87 Å. In the second Pt site, Pt is bonded in a distorted square co-planar geometry to four Ta and six equivalent Pt atoms. There are a spread of Pt–Pt bond distances ranging from 2.82–2.85 Å. In the third Pt site, Pt is bonded to four Ta and one Pt atom to form distorted PtTa4Pt cuboctahedra that share corners with four TaPt12 cuboctahedra, corners with fifteen PtTa4Pt cuboctahedra, and edges with eight PtTa4Pt cuboctahedra. The Pt–Pt bond length is 2.82 Å. In the fourth Pt site, Pt is bonded to four Ta and eight Pt atoms to form distorted PtTa4Pt8 cuboctahedra that share corners with two equivalent TaPt12 cuboctahedra, corners with thirteen PtTa4Pt cuboctahedra, edges with seven TaPt12 cuboctahedra, edges with eight PtTa4Pt cuboctahedra, faces with four TaPt12 cuboctahedra, and faces with six equivalent PtTa4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.79–2.82 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Ta3P by Materials Project

Ta3P crystallizes in the tetragonal P4_2/nbc space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent P atoms. Both Ta–P bond lengths are 2.58 Å. In the second Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent P atoms. There are two shorter (2.59 Å) and two longer (2.60 Å) Ta–P bond lengths. In the third Ta site, Ta is bonded in a distorted bent 150 degrees geometry to two equivalent P atoms. Both Ta–P bond lengths are 2.59 Å. P is bonded in a 8-coordinate geometry to eight Ta atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ta5Sb4 by Materials Project

Ta5Sb4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 9-coordinate geometry to four equivalent Ta and five equivalent Sb atoms. All Ta–Ta bond lengths are 2.89 Å. There are a spread of Ta–Sb bond distances ranging from 2.89–3.12 Å. In the second Ta site, Ta is bonded in a body-centered cubic geometry to eight equivalent Sb atoms. All Ta–Sb bond lengths are 2.88 Å. Sb is bonded in a 7-coordinate geometry to seven Ta atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ta3Si by Materials Project

Ta3Si crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent Si atoms. There are a spread of Ta–Si bond distances ranging from 2.59–2.71 Å. In the second Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Si atoms. There are one shorter (2.60 Å) and one longer (2.66 Å) Ta–Si bond lengths. In the third Ta site, Ta is bonded in a 2-coordinate geometry to three equivalent Si atoms. There are a spread of Ta–Si bond distances ranging from 2.58–2.85 Å. Si is bonded in a 9-coordinate geometry to nine Ta atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TaNi3 by Materials Project

Ni3Ta is beta Cu3Ti-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with three TaNi12 cuboctahedra, corners with twelve NiTa4Ni8 cuboctahedra, edges with seven TaNi12 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with five TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.56–2.64 Å. In the second Ta site, Ta is bonded to twelve Ni atoms to form TaNi12 cuboctahedra that share corners with three TaNi12 cuboctahedra, corners with twelve NiTa4Ni8 cuboctahedra, edges with seven TaNi12 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with five TaNi12 cuboctahedra, and faces with fourteen NiTa4Ni8 cuboctahedra. There are a spread of Ta–Ni bond distances ranging from 2.56–2.62 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to four Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with two equivalent TaNi12 cuboctahedra, corners with thirteen NiTa4Ni8 cuboctahedra, edges with seven TaNi12 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with four TaNi12 cuboctahedra, and faces with fifteen NiTa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.55–2.62 Å. In the second Ni site, Ni is bonded to four Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with two equivalent TaNi12 cuboctahedra, corners with thirteen NiTa4Ni8 cuboctahedra, edges with seven TaNi12 cuboctahedra, edges with fourteen NiTa4Ni8 cuboctahedra, faces with four TaNi12 cuboctahedra, and faces with fifteen NiTa4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.53–2.68 Å. In the third Ni site, Ni is bonded to four Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with seven NiTa4Ni8 cuboctahedra, corners with eight TaNi12 cuboctahedra, edges with twenty-one NiTa4Ni8 cuboctahedra, faces with six TaNi12 cuboctahedra, and faces with thirteen NiTa4Ni8 cuboctahedra. In the fourth Ni site, Ni is bonded to four Ta and eight Ni atoms to form distorted NiTa4Ni8 cuboctahedra that share corners with seven NiTa4Ni8 cuboctahedra, corners with eight TaNi12 cuboctahedra, edges with twenty-one NiTa4Ni8 cuboctahedra, faces with six TaNi12 cuboctahedra, and faces with thirteen NiTa4Ni8 cuboctahedra.

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Materials Data on Ta9(FeS3)2 by Materials Project

Ta9(FeS3)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Fe and three S atoms. Both Ta–Fe bond lengths are 2.49 Å. There are one shorter (2.42 Å) and two longer (2.55 Å) Ta–S bond lengths. In the second Ta site, Ta is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.52 Å) and one longer (2.56 Å) Ta–S bond lengths. Fe is bonded in a 6-coordinate geometry to six equivalent Ta atoms. There are two inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to five Ta atoms. In the second S site, S is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ta3Ge by Materials Project

Ta3Ge crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 4-coordinate geometry to four equivalent Ge atoms. There are a spread of Ta–Ge bond distances ranging from 2.62–2.70 Å. In the second Ta site, Ta is bonded in a 2-coordinate geometry to two equivalent Ge atoms. There are one shorter (2.64 Å) and one longer (2.69 Å) Ta–Ge bond lengths. In the third Ta site, Ta is bonded in a 2-coordinate geometry to three equivalent Ge atoms. There are a spread of Ta–Ge bond distances ranging from 2.62–2.93 Å. Ge is bonded in a 9-coordinate geometry to nine Ta atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ca16Zr9Ta7N7O41 by Materials Project

Ca16Zr9Ta7N7O41 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.50 Å. There are a spread of Ca–O bond distances ranging from 2.35–2.98 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.52 Å. There are a spread of Ca–O bond distances ranging from 2.36–2.90 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.49 Å. There are a spread of Ca–O bond distances ranging from 2.33–3.00 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.56 Å) and one longer (2.84 Å) Ca–N bond lengths. There are a spread of Ca–O bond distances ranging from 2.35–3.00 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.38 Å. There are a spread of Ca–O bond distances ranging from 2.35–2.94 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.37 Å. There are a spread of Ca–O bond distances ranging from 2.43–2.89 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.38 Å. There are a spread of Ca–O bond distances ranging from 2.42–2.95 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.37 Å) and one longer (2.80 Å) Ca–N bond lengths. There are a spread of Ca–O bond distances ranging from 2.37–3.00 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.61 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.90 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.87 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.41 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.89 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.65 Å. There are a spread of Ca–O bond distances ranging from 2.30–2.89 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.88 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.45 Å. There are a spread of Ca–O bond distances ranging from 2.39–2.93 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.61 Å. There are a spread of Ca–O bond distances ranging from 2.38–2.89 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.39 Å. There are a spread of Ca–O bond distances ranging from 2.37–2.93 Å. There are nine inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent ZrNO5 octahedra. The corner-sharing octahedra tilt angles range from 32–39°. There are a spread of Zr–O bond distances ranging from 2.08–2.21 Å. In the second Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form corner-sharing ZrNO5 octahedra. The corner-sharing octahedra tilt angles range from 32–39°. The Zr–N bond length is 2.06 Å. There are a spread of Zr–O bond distances ranging from 2.13–2.22 Å. In the third Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form ZrNO5 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. The Zr–N bond length is 2.05 Å. There are a spread of Zr–O bond distances ranging from 2.14–2.20 Å. In the fourth Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form ZrNO5 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. The Zr–N bond length is 2.05 Å. There are a spread of Zr–O bond distances ranging from 2.14–2.20 Å. In the fifth Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form ZrNO5 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. The Zr–N bond length is 2.04 Å. There are a spread of Zr–O bond distances ranging from 2.15–2.20 Å. In the sixth Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form ZrN2O4 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are one shorter (2.09 Å) and one longer (2.15 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.15–2.20 Å. In the seventh Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form ZrN2O4 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 27–37°. There are one shorter (2.06 Å) and one longer (2.16 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.19 Å. In the eighth Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form ZrNO5 octahedra that share corners with two ZrN2O4 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. The Zr–N bond length is 2.01 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.21 Å. In the ninth Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form ZrNO5 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. The Zr–N bond length is 2.00 Å. There are a spread of Zr–O bond distances ranging from 2.16–2.21 Å. There are seven inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with two TaO6 octahedra and corners with four equivalent ZrNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. The Ta–N bond length is 1.93 Å. There are a spread of Ta–O bond distances ranging from 2.00–2.32 Å. In the second Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with two TaO6 octahedra and corners with four equivalent ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. The Ta–N bond length is 1.92 Å. There are a spread of Ta–O bond distances ranging from 2.02–2.16 Å. In the third Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with two TaO6 octahedra and corners with four equivalent ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. The Ta–N bond length is 1.91 Å. There are a spread of Ta–O bond distances ranging from 2.01–2.14 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaNO5 octahedra and corners with five ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Ta–O bond distances ranging from 1.99–2.05 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaNO5 octahedra and corners with five ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Ta–O bond distances ranging from 2.00–2.04 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaNO5 octahedra and corners with four equivalent ZrNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Ta–O bond distances ranging from 1.99–2.09 Å. In the seventh Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with two TaNO5 octahedra and corners with four equivalent ZrNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. The Ta–N bond length is 2.03 Å. There are a spread of Ta–O bond distances ranging from 1.99–2.15 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the third N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the fourth N3- site, N3- is bonded to two Ca2+ and two Zr4+ atoms to form distorted NCa2Zr2 tetrahedra that share corners with four OCa2Zr2 tetrahedra. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Zr4+ atoms. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Zr4+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Zr4+ atoms. There are forty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted OCa2Zr2 tetrahedra that share a cornercorner with one NCa2Zr2 tetrahedra and corners with two equivalent OCa2ZrTa tetrahedra. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Zr4+ atoms. In the third O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted corner-sharing OCa2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted OCa2Zr2 tetrahedra that share a cornercorner with one NCa2Zr2 tetrahedra and corners with two equivalent OCa2Ta2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Zr4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Zr4+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the twentieth O2- site, O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTa3 by Materials Project

NaTa3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms. There are a spread of Na–Ta bond distances ranging from 2.90–3.37 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Na and four equivalent Ta atoms to form a mixture of distorted edge, face, and corner-sharing TaNa4Ta4 tetrahedra. All Ta–Ta bond lengths are 2.90 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to six equivalent Na and eight equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmTa3 by Materials Project

TmTa3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a distorted body-centered cubic geometry to fourteen Ta atoms. There are eight shorter (2.97 Å) and six longer (3.42 Å) Tm–Ta bond lengths. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted body-centered cubic geometry to four equivalent Tm and four equivalent Ta atoms. All Ta–Ta bond lengths are 2.97 Å. In the second Ta site, Ta is bonded in a 8-coordinate geometry to six equivalent Tm and eight equivalent Ta atoms.

36 MATERIALS SCIENCE↗